cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid

C14H16O4 — CID 58895627

IUPACcis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CC(c2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C14H16O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)(H,17,18)/t10?,11-,12+/m1/s1
InChIKeyLDLKSTRLCYRBDW-SAIIYOCFSA-N
MW248.28 g/mol
LogP2.36
Rot. Bonds3

About cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid

cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid (PubChem CID 58895627) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
PubChem CID58895627
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namecis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CC(c2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C14H16O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)(H,17,18)/t10?,11-,12+/m1/s1
InChIKeyLDLKSTRLCYRBDW-SAIIYOCFSA-N
XLogP2.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
2-(diethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 63068055
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
2-[methyl(propyl)amino]-4-phenylcyclohexane-1-carboxylic acid
CID 63066865
2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid
CID 79325903
benzene;cyclopropylbenzene
CID 144638417
2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid
CID 63097716
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid
CID 75107957
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid (CID 58895627) is cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid is O=C(O)[C@H]1CC(c2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is LDLKSTRLCYRBDW-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H16O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)(H,17,18)/t10?,11-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid?
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 58895627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).